Spektraris NMR
Daturolactone 5
Common Name: Daturolactone 5
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O7/c1-13-11-19(35-25(33)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,34)24(32)23(22)31/h6-7,15-19,21-24,30-32,34H,8-12H2,1-5H3/t15-,16+,17-,18-,19+,21-,22-,23+,24-,26+,27-,28-/m0/s1
InChIKey: InChIKey=FRAXEPBUEMOLJG-JJEPUABDSA-N
Formula: C28H40O7
Molecular Weight: 488.61407
Exact Mass: 488.277404
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Veleiro, A.S., Cirigliano, A.M., Oberti, J.C., Burton, G. J Nat Prod (1999) 62, 1010-2
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (C) | 203 |
| 2 (CH) | 128.2 |
| 3 (CH) | 141.3 |
| 4 (CH2) | 35.5 |
| 5 (C) | 78.1 |
| 6 (CH) | 75.9 |
| 7 (CH) | 68.7 |
| 8 (CH) | 48.2 |
| 9 (CH) | 34.9 |
| 10 (C) | 50.4 |
| 11 (CH2) | 31.9 |
| 12 (CH) | 71.5 |
| 13 (C) | 47.9 |
| 14 (CH) | 41.4 |
| 15 (CH2) | 26.9 |
| 16 (CH2) | 26.5 |
| 17 (CH) | 42.9 |
| 18 (CH3) | 11.9 |
| 19 (CH3) | 14.7 |
| 20 (CH) | 39 |
| 21 (CH3) | 12.7 |
| 22 (CH) | 78.6 |
| 23 (CH2) | 29.6 |
| 24 (C) | 149.7 |
| 25 (C) | 121.7 |
| 26 (C) | 167 |
| 27 (CH3) | 12.3 |
| 28 (CH3) | 20.4 |
